ethyl 4-cyano-N-cyclohexylbenzenecarboximidate

C16H20N2O — CID 101137205

IUPACethyl 4-cyano-N-cyclohexylbenzenecarboximidate
SMILESCCO/C(=N\C1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O/c1-2-19-16(18-15-6-4-3-5-7-15)14-10-8-13(12-17)9-11-14/h8-11,15H,2-7H2,1H3/b18-16-
InChIKeyCSHBNKIFBGDBOY-VLGSPTGOSA-N
MW256.35 g/mol
LogP3.67
Rot. Bonds3

About ethyl 4-cyano-N-cyclohexylbenzenecarboximidate

ethyl 4-cyano-N-cyclohexylbenzenecarboximidate (PubChem CID 101137205) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 4-cyano-N-cyclohexylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-cyano-N-cyclohexylbenzenecarboximidate
PubChem CID101137205
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Nameethyl 4-cyano-N-cyclohexylbenzenecarboximidate
SMILESCCO/C(=N\C1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O/c1-2-19-16(18-15-6-4-3-5-7-15)14-10-8-13(12-17)9-11-14/h8-11,15H,2-7H2,1H3/b18-16-
InChIKeyCSHBNKIFBGDBOY-VLGSPTGOSA-N
XLogP3.67
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The IUPAC name of ethyl 4-cyano-N-cyclohexylbenzenecarboximidate (CID 101137205) is ethyl 4-cyano-N-cyclohexylbenzenecarboximidate.
What is the SMILES notation for ethyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The canonical SMILES for ethyl 4-cyano-N-cyclohexylbenzenecarboximidate is CCO/C(=N\C1CCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-cyano-N-cyclohexylbenzenecarboximidate?
The InChIKey is CSHBNKIFBGDBOY-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-19-16(18-15-6-4-3-5-7-15)14-10-8-13(12-17)9-11-14/h8-11,15H,2-7H2,1H3/b18-16-.
What are the key properties of ethyl 4-cyano-N-cyclohexylbenzenecarboximidate?
ethyl 4-cyano-N-cyclohexylbenzenecarboximidate has a molecular weight of 256.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-N-cyclohexylbenzenecarboximidate is sourced from PubChem (CID 101137205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).